(5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione

C39H44O2S5Si2 — CID 23635439

IUPAC(5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
SMILESCC(C)(C)[Si](OC[C@@H]1Sc2sc(=S)sc2S[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H44O2S5Si2/c1-38(2,3)47(29-19-11-7-12-20-29,30-21-13-8-14-22-30)40-27-33-34(44-36-35(43-33)45-37(42)46-36)28-41-48(39(4,5)6,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-26,33-34H,27-28H2,1-6H3/t33-,34+
InChIKeySJUKTRCNDRZVAN-AQOUDTPCSA-N
MW761.29 g/mol
LogP9.63
Rot. Bonds10

About (5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione

(5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione (PubChem CID 23635439) has the molecular formula C39H44O2S5Si2 and a molecular weight of 761.29 g/mol. Its IUPAC name is (5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione.

Molecular Properties

Compound Name(5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
PubChem CID23635439
Molecular FormulaC39H44O2S5Si2
Molecular Weight761.29 g/mol
Exact Mass760.15
IUPAC Name(5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
SMILESCC(C)(C)[Si](OC[C@@H]1Sc2sc(=S)sc2S[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H44O2S5Si2/c1-38(2,3)47(29-19-11-7-12-20-29,30-21-13-8-14-22-30)40-27-33-34(44-36-35(43-33)45-37(42)46-36)28-41-48(39(4,5)6,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-26,33-34H,27-28H2,1-6H3/t33-,34+
InChIKeySJUKTRCNDRZVAN-AQOUDTPCSA-N
XLogP9.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.29
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione with MolForge

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Related Compounds

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(2S,3R,4R,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
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2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
The IUPAC name of (5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione (CID 23635439) is (5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione.
What is the SMILES notation for (5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
The canonical SMILES for (5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione is CC(C)(C)[Si](OC[C@@H]1Sc2sc(=S)sc2S[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
The InChIKey is SJUKTRCNDRZVAN-AQOUDTPCSA-N. The full InChI is InChI=1S/C39H44O2S5Si2/c1-38(2,3)47(29-19-11-7-12-20-29,30-21-13-8-14-22-30)40-27-33-34(44-36-35(43-33)45-37(42)46-36)28-41-48(39(4,5)6,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-26,33-34H,27-28H2,1-6H3/t33-,34+.
What are the key properties of (5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
(5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione has a molecular weight of 761.29 g/mol, XLogP of 9.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione is sourced from PubChem (CID 23635439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).